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Molecule
Hydroxymethyl-18-Crown-6
CAS: 70069-04-4 · C13H26O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70069-04-4
- Molecular Formula
- C13H26O7
- Molecular Mass
- 294.34 g/mol
Identifiers
CAS Registry Number
70069-04-4
SMILES
OCC1COCCOCCOCCOCCOCCO1
InChI Key
HFRGASADQCZXHH-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2
Names and Synonyms
- Hydroxymethyl-18-Crown-6 Common Name
- 1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanol Synonym
- 2-Hydroxymethyl-18-crown-6 Synonym
- 18-Crown-6-methanol Synonym
- Hydroxymethyl-18-crown-6 Synonym
- 1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.34 g/mol | CAS Common Chemistry |
| 294.344 g/mol | RDKit | |
| Canonical SMILES | OCC1OCCOCCOCCOCCOCCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRGASADQCZXHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxymethyl-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.61000000000001 Ų | RDKit |
| 75.61 Ų | RDKit | |
| LogP | -0.5394999999999976 | RDKit |
| -0.5395 | RDKit | |
| Molar Refractivity | 70.92080000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 294.167853172 g/mol | RDKit |
| Boiling Point | 208 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 294.34 g/mol. Edit any field — others recompute live.
